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ENAMINE-ZINC02291000

 MMsINC code: MMs01249433
Type: Neutral
Formula: C23H23N5O3
SMILES:   O1c2cc(ccc2OC1)Cn1c2nc3c(nc2c(C(=O)NCCCC)c1N)cccc3
InChI:   InChI=1/C23H23N5O3/c1-2-3-10-25-23(29)19-20-22(27-16-7-5-4-6-15(16)26-20)28(21(19)24)12-14-8-9-17-18(11-14)31-13-30-17/h4-9,11H,2-3,10,12-13,24H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.469 g/mol  logS: -5.49188  SlogP: 3.74  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165109  Sterimol/B1: 3.21868  Sterimol/B2: 5.03236  Sterimol/B3: 6.41767
  Sterimol/B4: 9.29668  Sterimol/L: 17.1922 
 
 Surface and Volume Properties
  Accessible surface: 705.882  Positive charged surface: 472.335  Negative charged surface: 233.547  Volume: 393.125
  Hydrophobic surface: 502.136  Hydrophilic surface: 203.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.